2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol

C12H4F10O2S — CID 175402832

IUPAC2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol
SMILESOC1=C(F)C(F)C(F)(SC2(F)C(F)=C(F)C(O)=C(F)C2F)C(F)=C1F
InChIInChI=1S/C12H4F10O2S/c13-1-5(23)2(14)8(18)11(21,7(1)17)25-12(22)9(19)3(15)6(24)4(16)10(12)20/h7,9,23-24H
InChIKeyATYUZQVWPKICRI-UHFFFAOYSA-N
MW402.21 g/mol
LogP5.53
Rot. Bonds2

About 2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol

2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol (PubChem CID 175402832) has the molecular formula C12H4F10O2S and a molecular weight of 402.21 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol
PubChem CID175402832
Molecular FormulaC12H4F10O2S
Molecular Weight402.21 g/mol
Exact Mass401.98
IUPAC Name2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol
SMILESOC1=C(F)C(F)C(F)(SC2(F)C(F)=C(F)C(O)=C(F)C2F)C(F)=C1F
InChIInChI=1S/C12H4F10O2S/c13-1-5(23)2(14)8(18)11(21,7(1)17)25-12(22)9(19)3(15)6(24)4(16)10(12)20/h7,9,23-24H
InChIKeyATYUZQVWPKICRI-UHFFFAOYSA-N
XLogP5.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.21
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol with MolForge

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Related Compounds

1,2,3,4,5,6-hexafluorocyclohexa-2,4-dien-1-ol
CID 175095832
rutherfordium;2,2,3-trifluorocyclopropan-1-ol
CID 59685229
2,3,4,5-tetrafluorocyclohexa-1,5-diene-1,4-diol
CID 89420440
2,3,3,4,4,5,5-heptafluorocyclopenten-1-ol
CID 15783600
2,3,4,5,6-pentafluoro-1-(1,2,2-trifluoroethenyl)cyclohexa-2,4-dien-1-ol
CID 87325926
bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
CID 141331157
4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 69458354
1,2,3,3,4,4,5,5-octafluorocyclopentene
CID 11212
2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid
CID 163919653
5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol
CID 151935174
1,2,2,3,3,4-hexafluorocyclobutan-1-ol
CID 91449587
1,2,3,3,4,5,6-heptafluorocyclohexene
CID 87084406

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol (CID 175402832) is 2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol is OC1=C(F)C(F)C(F)(SC2(F)C(F)=C(F)C(O)=C(F)C2F)C(F)=C1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol?
The InChIKey is ATYUZQVWPKICRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F10O2S/c13-1-5(23)2(14)8(18)11(21,7(1)17)25-12(22)9(19)3(15)6(24)4(16)10(12)20/h7,9,23-24H.
What are the key properties of 2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol?
2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol has a molecular weight of 402.21 g/mol, XLogP of 5.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 175402832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).